(3S)-butane-1,3-diol

• ChemBase ID: 1957
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: C[C@H](O)CCO
• Canonical SMILES: OCC[C@@H](O)C
• InChI: InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
• InChIKey: PUPZLCDOIYMWBV-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-butane-1,3-diol
• IUPAC Traditional name: (S)-butane-1,3-diol
• Synonyms: (S)-(+)-1,3-Butanediol; 1,3-Butanediol; (S)-(+)-1,3-丁二醇

Database IDs

• CAS Number: 107-88-0; 24621-61-2
• EC Number: 246-363-0
• MDL Number: MFCD00064278
• Beilstein Number: 1718943
• PubChem SID: 24851379; 46505398; 24854258; 160965412
• PubChem CID: 446973

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.413883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7321443
• LogD (pH = 7.4): -0.7321443
• Log P: -0.7321443
• Molar Refractivity: 23.8378 cm^3
• Polarizability: 9.358869 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.59
• LOG S: 0.92
• Solubility (Water): 7.42e+02 g/l

PROPERTIES

Physical Property

• Solubility: 1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)]
• Boiling Point: 109 °C/14 mmHg(lit.)
• Flash Point: 121 °C; 249.8 °F
• Auto Ignition Point: 741 °F
• Density: 1.005 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.440; n20/D 1.440(lit.)
• Vapor Pressure: 0.06 mmHg ( 20 °C)
• Vapor Density: 3.1 (vs air)
• Optical Rotation: [α]20/D +30±2°, c = 1% in ethanol; [α]20/D +30°, c = 1 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95% (sum of enantiomers, GC); 98%
• Grade: technical
• Optical Purity: ee: 96% (GLC)
• Linear Formula: CH3CH(OH)CH2CH2OH

DETAILS

DrugBank - DB02202

Drug information: experimental

Sigma Aldrich - 237620

Application
Chiral starting material.
Packaging
1 g in glass bottle
250 mg in glass bottle